2-[4-(2-chlorophenyl)piperazin-1-yl]ethanethioamide

C12H16ClN3S — CID 43118126

IUPAC2-[4-(2-chlorophenyl)piperazin-1-yl]ethanethioamide
SMILESNC(=S)CN1CCN(c2ccccc2Cl)CC1
InChIInChI=1S/C12H16ClN3S/c13-10-3-1-2-4-11(10)16-7-5-15(6-8-16)9-12(14)17/h1-4H,5-9H2,(H2,14,17)
InChIKeyXYBFHEHIYLIHNH-UHFFFAOYSA-N
MW269.80 g/mol
LogP1.75
Rot. Bonds3

About 2-[4-(2-chlorophenyl)piperazin-1-yl]ethanethioamide

2-[4-(2-chlorophenyl)piperazin-1-yl]ethanethioamide (PubChem CID 43118126) has the molecular formula C12H16ClN3S and a molecular weight of 269.80 g/mol. Its IUPAC name is 2-[4-(2-chlorophenyl)piperazin-1-yl]ethanethioamide.

Molecular Properties

Compound Name2-[4-(2-chlorophenyl)piperazin-1-yl]ethanethioamide
PubChem CID43118126
Molecular FormulaC12H16ClN3S
Molecular Weight269.80 g/mol
Exact Mass269.08
IUPAC Name2-[4-(2-chlorophenyl)piperazin-1-yl]ethanethioamide
SMILESNC(=S)CN1CCN(c2ccccc2Cl)CC1
InChIInChI=1S/C12H16ClN3S/c13-10-3-1-2-4-11(10)16-7-5-15(6-8-16)9-12(14)17/h1-4H,5-9H2,(H2,14,17)
InChIKeyXYBFHEHIYLIHNH-UHFFFAOYSA-N
XLogP1.75
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.80
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[4-(2-chlorophenyl)piperazin-1-yl]-N'-hydroxyethanimidamide
CID 43085181
N-(2-chlorophenyl)-2-[4-(2-chlorophenyl)piperazin-1-yl]acetamide
CID 2608315
3-[4-(2-chlorophenyl)piperazin-1-yl]propanimidamide
CID 43118133
potassium 3-[4-(2-chlorophenyl)piperazin-1-yl]prop-1-en-2-yl-trifluoroboranuide
CID 106745660
2-[4-(2-chlorophenyl)piperazin-1-yl]-1-(1H-pyrrol-2-yl)ethanone
CID 60649956
2-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]ethanethioamide
CID 63337071
(E)-4-[4-(2-chlorophenyl)piperazin-1-yl]but-2-en-1-amine
CID 66046563
4-[4-(2-chlorophenyl)piperazin-1-yl]butanenitrile
CID 43086163
(1R)-2-[4-(2-chlorophenyl)piperazin-1-yl]-1-phenylethanol
CID 2101809
4-[4-(2-chlorophenyl)piperazin-1-yl]butan-2-amine
CID 60842133
N-(2,3-dichlorophenyl)-2-[4-(2-hydroxyphenyl)piperazin-1-yl]acetamide
CID 2654826
N-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]phenyl]acetamide
CID 23826694

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-chlorophenyl)piperazin-1-yl]ethanethioamide?
The IUPAC name of 2-[4-(2-chlorophenyl)piperazin-1-yl]ethanethioamide (CID 43118126) is 2-[4-(2-chlorophenyl)piperazin-1-yl]ethanethioamide.
What is the SMILES notation for 2-[4-(2-chlorophenyl)piperazin-1-yl]ethanethioamide?
The canonical SMILES for 2-[4-(2-chlorophenyl)piperazin-1-yl]ethanethioamide is NC(=S)CN1CCN(c2ccccc2Cl)CC1.
What is the InChIKey of 2-[4-(2-chlorophenyl)piperazin-1-yl]ethanethioamide?
The InChIKey is XYBFHEHIYLIHNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3S/c13-10-3-1-2-4-11(10)16-7-5-15(6-8-16)9-12(14)17/h1-4H,5-9H2,(H2,14,17).
What are the key properties of 2-[4-(2-chlorophenyl)piperazin-1-yl]ethanethioamide?
2-[4-(2-chlorophenyl)piperazin-1-yl]ethanethioamide has a molecular weight of 269.80 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-chlorophenyl)piperazin-1-yl]ethanethioamide is sourced from PubChem (CID 43118126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).